2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H21NO3 — CID 43399826

IUPAC2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCMRIHNXGTYEPED-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds4

About 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 43399826) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID43399826
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCMRIHNXGTYEPED-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
1-N-cycloheptyl-2-N-[(2-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135182
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
2-[(3-ethyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 82732011
(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738364
N'-[(1S,2R)-2-methylcyclohexyl]-N-[(2-methylphenyl)methyl]oxamide
CID 125145081
2-[[2-(3-phenylpropoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989800
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
N-[(2-methylphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 42916560
cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232047
cis-(1R,2S)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232053
2-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976878

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 43399826) is 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1ccccc1CNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CMRIHNXGTYEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).